N-[4-[3-fluoro-2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide

C23H25FN6O4 — CID 134438547

About N-[4-[3-fluoro-2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide

N-[4-[3-fluoro-2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 134438547) has the molecular formula C23H25FN6O4 and a molecular weight of 468.49 g/mol. Its IUPAC name is N-[4-[3-fluoro-2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[3-fluoro-2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
• PubChem CID: 134438547
• Molecular Formula: C23H25FN6O4
• Molecular Weight: 468.49 g/mol
• Exact Mass: 468.19
• IUPAC Name: N-[4-[3-fluoro-2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
• SMILES: COc1c(Nc2cc(NC(=O)C3CC3)nc3[nH]n(C)c(=O)c23)ccc(C(=O)N2CCCC2)c1F
• InChI: InChI=1S/C23H25FN6O4/c1-29-23(33)17-15(11-16(26-20(17)28-29)27-21(31)12-5-6-12)25-14-8-7-13(18(24)19(14)34-2)22(32)30-9-3-4-10-30/h7-8,11-12H,3-6,9-10H2,1-2H3,(H3,25,26,27,28,31)
• InChIKey: FGEGNQBREDKWIY-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 121.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.49
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-fluoro-2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[3-fluoro-2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide (CID 134438547) is N-[4-[3-fluoro-2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[3-fluoro-2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[3-fluoro-2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide is COc1c(Nc2cc(NC(=O)C3CC3)nc3[nH]n(C)c(=O)c23)ccc(C(=O)N2CCCC2)c1F.

What is the InChIKey of N-[4-[3-fluoro-2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?

The InChIKey is FGEGNQBREDKWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O4/c1-29-23(33)17-15(11-16(26-20(17)28-29)27-21(31)12-5-6-12)25-14-8-7-13(18(24)19(14)34-2)22(32)30-9-3-4-10-30/h7-8,11-12H,3-6,9-10H2,1-2H3,(H3,25,26,27,28,31).

What are the key properties of N-[4-[3-fluoro-2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?

N-[4-[3-fluoro-2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 468.49 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-fluoro-2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134438547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).